2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene

C12H8BrClF2S — CID 80530359

IUPAC2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene
SMILESFc1cccc(F)c1CC(Br)c1sccc1Cl
InChIInChI=1S/C12H8BrClF2S/c13-8(12-9(14)4-5-17-12)6-7-10(15)2-1-3-11(7)16/h1-5,8H,6H2
InChIKeyARIASIIPTUXQJK-UHFFFAOYSA-N
MW337.62 g/mol
LogP5.36
Rot. Bonds3

About 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene

2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene (PubChem CID 80530359) has the molecular formula C12H8BrClF2S and a molecular weight of 337.62 g/mol. Its IUPAC name is 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene
PubChem CID80530359
Molecular FormulaC12H8BrClF2S
Molecular Weight337.62 g/mol
Exact Mass335.92
IUPAC Name2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene
SMILESFc1cccc(F)c1CC(Br)c1sccc1Cl
InChIInChI=1S/C12H8BrClF2S/c13-8(12-9(14)4-5-17-12)6-7-10(15)2-1-3-11(7)16/h1-5,8H,6H2
InChIKeyARIASIIPTUXQJK-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethanol
CID 80529585
3-chloro-2-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]thiophene
CID 80530346
3-chloro-2-[1-chloro-2-(2,3-difluorophenyl)ethyl]thiophene
CID 80530594
2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 106274096
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1H-imidazole
CID 80642020
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
CID 102836863
2-[2-bromo-2-(4-fluorophenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63436939
[2-(2-chloro-3-fluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]hydrazine
CID 105332778
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80641088
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-5-methylpyridine
CID 80641674
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene
CID 63435833
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-chlorofuran
CID 106689728

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene?
The IUPAC name of 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene (CID 80530359) is 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene.
What is the SMILES notation for 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene?
The canonical SMILES for 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene is Fc1cccc(F)c1CC(Br)c1sccc1Cl.
What is the InChIKey of 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene?
The InChIKey is ARIASIIPTUXQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2S/c13-8(12-9(14)4-5-17-12)6-7-10(15)2-1-3-11(7)16/h1-5,8H,6H2.
What are the key properties of 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene?
2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene has a molecular weight of 337.62 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene is sourced from PubChem (CID 80530359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).